(2-{2-methoxy-6-[(4-methoxypiperidin-1-yl)methyl]phenoxy}ethyl)dimethylamine

• ChemBase编号: 779876
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: c1(c(c(OC)ccc1)OCCN(C)C)CN1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)Cc1cccc(c1OCCN(C)C)OC
• InChI: InChI=1S/C18H30N2O3/c1-19(2)12-13-23-18-15(6-5-7-17(18)22-4)14-20-10-8-16(21-3)9-11-20/h5-7,16H,8-14H2,1-4H3
• InChIKey: KCWUXBLMOHUSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-methoxy-6-[(4-methoxypiperidin-1-yl)methyl]phenoxy}ethyl)dimethylamine
• IUPAC传统名: (2-{2-methoxy-6-[(4-methoxypiperidin-1-yl)methyl]phenoxy}ethyl)dimethylamine
• 别名: (2-{2-methoxy-6-[(4-methoxypiperidin-1-yl)methyl]phenoxy}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9211307
• LogD (pH = 7.4): -0.44808757
• Log P: 1.5791306
• 摩尔折射率: 94.0217 cm^3
• 极化性: 36.79334 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.86
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8